material

Cs2WBr6

ID:

mp-541753

DOI:

10.17188/1266054


Tags: High pressure experimental phase Dicesium hexabromotungstate(IV)

Material Details

Final Magnetic Moment
2.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.124 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.47 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.811 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 124.1
GaN (mp-804) <1 1 0> <1 1 0> 0.001 175.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.003 248.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.003 124.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.003 175.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.003 124.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.003 175.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.003 248.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.008 175.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.008 248.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.009 248.1
Ni (mp-23) <1 0 0> <1 0 0> 0.010 124.1
Mg (mp-153) <0 0 1> <1 1 0> 0.011 175.5
Mg (mp-153) <1 1 0> <1 1 0> 0.017 175.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.020 175.5
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.020 124.1
Mg (mp-153) <1 0 0> <1 0 0> 0.023 248.1
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.026 175.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.030 124.1
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.031 175.5
GaN (mp-804) <1 1 1> <1 0 0> 0.038 124.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.043 175.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.054 124.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.059 175.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.065 124.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.073 124.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.095 124.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.177 124.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
14 11 11 -0 0 -0
11 14 11 -0 -0 0
11 11 14 0 -0 -0
-0 -0 0 5 0 0
0 -0 -0 0 5 0
-0 0 -0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
310.2 -141.4 -141.4 0 0 0
-141.4 310.2 -141.4 0 0 0
-141.4 -141.4 310.2 0 0 0
0 0 0 195.1 0 0
0 0 0 0 195.1 0
0 0 0 0 0 195.1
Shear Modulus GV
4 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
3.41
Poisson's Ratio
0.39

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgH6Ir (mp-866640) 0.6870 0.000 4
Cs2ZrCl6 (mp-638729) 0.0417 0.000 3
K2HfF6 (mp-8414) 0.0389 0.036 3
Rb2TiCl6 (mp-27827) 0.0310 0.000 3
Rb2PtCl6 (mp-23350) 0.0397 0.000 3
Na2H6Ir (mp-1022729) 0.0493 0.157 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: W_pv Cs_sv Br
Final Energy/Atom
-3.8410 eV
Corrected Energy
-34.5687 eV
-34.5687 eV = -34.5687 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 402441
Submitted by
User remarks:
  • High pressure experimental phase
  • Dicesium hexabromotungstate(IV)

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)